4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 696227
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC(Cn2nnc(c2)Cc2ccccc2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(CC1)Cn1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15-12-21-19(22-15)20(27)25-9-7-17(8-10-25)13-26-14-18(23-24-26)11-16-5-3-2-4-6-16/h2-6,12,14,17H,7-11,13H2,1H3,(H,21,22)
• InChIKey: NPSQVFAYSQYPBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 4-[(4-benzyl-1,2,3-triazol-1-yl)methyl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine
• 别名: 4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.243349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9430487
• LogD (pH = 7.4): 1.9447778
• Log P: 1.9448607
• 摩尔折射率: 114.8661 cm^3
• 极化性: 38.88297 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.65
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5